Brucine Sulfate Heptahydrate [for Nitrate Analysis] - ≥98%(HPLC)(T) , CAS No.60583-39-3

CAS: 60583-39-3 Cat. No.: B152244 Peso molecular: 1013.12 Beilstein Registry Number: 27(2)802 Número EC: 629-252-5 PubChem CID: 16211665

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

Q27285491 | Brucine sulfate heptahydrate, ACS reagent | brucine sulphate heptahydrate | UNII-O900CDH328 | 2,3-Dimethoxystrychnidin-10-one sulfate (1:1) heptahydrate | Brucine sulphate | 10,11-DIMETHOXYSTRYCHNINE SULPHATE HEPTAHYDRATE | (4aR,5aS,8aR,13aS,1

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

Q27285491 | Brucine sulfate heptahydrate, ACS reagent | brucine sulphate heptahydrate | UNII-O900CDH328 | 2, 3-Dimethoxystrychnidin-10-one sulfate (1:1) heptahydrate | Brucine sulphate | 10, 11-DIMETHOXYSTRYCHNINE SULPHATE HEPTAHYDRATE | (4aR, 5aS, 8aR, 13aS, 1

Especificaciones y pureza

≥98%(HPLC)(T)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

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Pureza

≥98%(HPLC)(T)

Nombres e identificadores

• Pubchem Sid: 504768131
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768131
• Sonrisas canónicas: COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC.COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC.O.O.O.O.O.O.O.OS(=O)(=O)O
• IUPAC Name: (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;sulfuric acid;heptahydrate
• InChIKey: PPJIVFYMRNHHTJ-JYGVWXPPSA-N
• INCHI: 1S/2C23H26N2O4.H2O4S.7H2O/c2*1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;1-5(2,3)4;;;;;;;/h2*3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4);7*1H2/t2*13-,18-,19-,21-,22-,23+;;;;;;;;/m00......../s1
• Isómeros SMILES: COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC.COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC.O.O.O.O.O.O.O.OS(=O)(=O)O
• RTECS: WL2103350
• PubChem CID: 16211665
• Peso molecular: 1013.12
• Beilstein: 27(2)802
• Reaxy-Rn: 3875567

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Strychnos alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Strychnos alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Strychnos alkaloids
• Alternative Parents: Carbazoles Quinolidines Indolizidines Anisoles Piperidinones Delta lactams Aralkylamines Alkyl aryl ethers Organic sulfuric acids N-alkylpyrrolidines Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Strychnan skeleton - Akuammicine-skeleton - Stemmadenine-skeleton - Carbazole - Quinolidine - Indolizidine - Indole or derivatives - Phenol ether - Anisole - Aralkylamine - Piperidinone - Sulfuric acid - Delta-lactam - Alkyl aryl ether - Benzenoid - N-alkylpyrrolidine - Piperidine - Tertiary carboxylic acid amide - Pyrrolidine - Organic sulfuric acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Lactam - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Solubilidad: Soluble in water; Very slightly soluble in Chloroform,Alcohol
• Rotación específica [α]: -26° (C=1,H2O)
• Punto de fusión (°C): 180 °C(dec.)
• Peso molecular: 1013.100 g/mol
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 4
• Exact Mass: 1012.42 Da
• Monoisotopic Mass: 1012.42 Da
• Topological Polar Surface Area: 192.000 Ų
• Heavy Atom Count: 70
• Formal Charge: 0
• Complexity: 866.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 10

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